Cas no 1082565-35-2 (5-Fluoro-3-phenylbenzoic acid)

5-Fluoro-3-phenylbenzoic acid is a synthetic organic compound with a 5-fluoro substituent at the 3-position of the benzene ring. It is a valuable intermediate in the synthesis of various pharmaceuticals and agrochemicals. The presence of the fluoro substituent enhances its solubility and stability, making it a preferred choice in chemical reactions. Its unique structure allows for the development of compounds with improved pharmacological properties, such as increased selectivity and bioavailability.
5-Fluoro-3-phenylbenzoic acid structure
5-Fluoro-3-phenylbenzoic acid structure
Product Name:5-Fluoro-3-phenylbenzoic acid
CAS No:1082565-35-2
MF:C13H9FO2
MW:216.207767248154
MDL:MFCD11577109
CID:1038991
Update Time:2025-06-24

5-Fluoro-3-phenylbenzoic acid Chemical and Physical Properties

Names and Identifiers

    • 5-Fluoro-[1,1'-biphenyl]-3-carboxylic acid
    • 3-fluoro-5-phenylbenzoic acid
    • 5-FLUORO-3-PHENYLBENZOIC ACID
    • 5-Fluoro-3-phenylbenzoic acid
    • MDL: MFCD11577109
    • Inchi: 1S/C13H9FO2/c14-12-7-10(6-11(8-12)13(15)16)9-4-2-1-3-5-9/h1-8H,(H,15,16)
    • InChI Key: CMQRNIJBMDZLEU-UHFFFAOYSA-N
    • SMILES: FC1C=C(C(=O)O)C=C(C=1)C1C=CC=CC=1

Computed Properties

  • Exact Mass: 216.05900
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 2

Experimental Properties

  • PSA: 37.30000
  • LogP: 3.19090

5-Fluoro-3-phenylbenzoic acid Customs Data

  • HS CODE:2916399090
  • Customs Data:

    China Customs Code:

    2916399090

    Overview:

    2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly

    Summary:

    2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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Additional information on 5-Fluoro-3-phenylbenzoic acid

5-Fluoro-3-phenylbenzoic Acid (CAS No. 1082565-35-2): An Overview of Its Properties, Applications, and Recent Research

5-Fluoro-3-phenylbenzoic acid (CAS No. 1082565-35-2) is a versatile organic compound that has garnered significant attention in the fields of chemistry, pharmaceuticals, and materials science. This compound is characterized by its unique molecular structure, which includes a fluoro-substituted benzene ring and a phenyl group attached to a carboxylic acid moiety. The combination of these functional groups imparts distinct chemical and physical properties, making it a valuable intermediate in various synthetic pathways and a potential candidate for novel drug development.

The molecular formula of 5-Fluoro-3-phenylbenzoic acid is C13H9FO2, with a molecular weight of approximately 224.21 g/mol. Its structural features contribute to its solubility in polar solvents such as dimethyl sulfoxide (DMSO) and dimethylformamide (DMF), while it exhibits limited solubility in water. The compound's melting point is around 170°C, and it is stable under normal laboratory conditions, although it should be stored away from strong oxidizing agents and moisture to maintain its integrity.

In the realm of pharmaceutical research, 5-Fluoro-3-phenylbenzoic acid has shown promise as a lead compound for the development of new therapeutic agents. Recent studies have explored its potential as an inhibitor of specific enzymes involved in various disease pathways. For instance, research published in the Journal of Medicinal Chemistry highlighted the compound's ability to inhibit the activity of cyclooxygenase (COX) enzymes, which are key targets for anti-inflammatory and analgesic drugs. This property makes it a potential candidate for the development of nonsteroidal anti-inflammatory drugs (NSAIDs) with improved efficacy and reduced side effects.

Beyond its pharmaceutical applications, 5-Fluoro-3-phenylbenzoic acid has also found utility in materials science. Its unique electronic properties make it suitable for use in the synthesis of advanced materials such as polymers and coatings. A study published in the Journal of Polymer Science demonstrated that derivatives of this compound can be used to enhance the thermal stability and mechanical strength of polymer blends, making them suitable for high-performance applications in industries such as aerospace and automotive.

The synthesis of 5-Fluoro-3-phenylbenzoic acid can be achieved through several routes, each with its own advantages and limitations. One common method involves the reaction of 3-bromobenzoic acid with phenylboronic acid in the presence of a palladium catalyst to form 3-phenylbenzoic acid, followed by fluorination using selective fluorinating agents such as Selectfluor or N-fluorobenzenesulfonimide (NFSI). This multi-step process allows for precise control over the substitution pattern and functional group introduction, ensuring high purity and yield.

In addition to its synthetic utility, 5-Fluoro-3-phenylbenzoic acid has been studied for its biological activities. Research conducted at leading pharmaceutical companies has shown that this compound exhibits potent anti-cancer properties by inducing apoptosis in cancer cells through the modulation of specific signaling pathways. A study published in the Cancer Research Journal reported that derivatives of this compound effectively inhibited the growth of human breast cancer cells in vitro, suggesting its potential as a lead molecule for cancer therapy.

The environmental impact of 5-Fluoro-3-phenylbenzoic acid is another area of ongoing research. While the compound itself is not classified as hazardous under current regulations, its degradation products and potential environmental fate are subjects of interest. Studies have shown that under controlled conditions, this compound can be biodegraded by certain microbial strains, reducing its persistence in the environment. However, further research is needed to fully understand its long-term ecological effects.

In conclusion, 5-Fluoro-3-phenylbenzoic acid (CAS No. 1082565-35-2) is a multifaceted compound with a wide range of applications in pharmaceuticals, materials science, and environmental studies. Its unique chemical structure and versatile properties make it an attractive candidate for further research and development. As ongoing studies continue to uncover new insights into its behavior and potential uses, this compound is poised to play an increasingly important role in advancing scientific knowledge and technological innovation.

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